Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling

含金属小分子的精确电子和振动结构计算对于精密测量和激光冷却具有重要意义

• 批准号: 2011794
• 负责人: Lan Cheng
• 金额: $ 41.3万
• 依托单位: Johns Hopkins University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-08-15 至 2023-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2011794&HistoricalAwards=false
• 关键词: Accurate; Electronic; Vibrational; Structure; Calculations

The proposed research consists of computational studies of heavy-metal-containing small molecules that play important roles in the search for new physics via precision spectroscopy and research on laser cooling of polar molecules, two frontier areas in the field of atomic, molecular, and optical physics. The proposed work on computational techniques deals with the development of new algorithms and computer programs to provide enhanced capabilities for computations of molecular properties pertinent to the search for the electron electric dipole moment (eEDM) and the nuclear magnetic quadrupole moment (NMQM), intrinsic properties of an electron or nucleus of central importance to understanding new physics beyond the Standard Model. Proposed molecular applications in close collaboration with experimental groups aim to provide insights into molecules relevant to cutting-edge research in laser cooling and in search for new physics. The method-development work proposed here is focused on an analytic scheme for relativistic coupled-cluster calculations of effective electric field and the T, P-odd interaction pertinent to search of eEDM and NMQM via precision spectroscopy. The new analytic scheme is an order of magnitude more efficient than currently available techniques using numerical differentiation of electronic energies. In addition to improved efficiency, the proposed analytic scheme is also of a black-box nature and easy to use. This aims to bring a transformative impact to the research in the selection of candidate molecules for the search of new physics. The molecular application work proposed here is focused on accurate predictions of electronic and vibrational properties, including spin-orbit mixing and Franck-Condon factors, for transition-metal and f-element-containing small molecules to provide insights for their use in laser cooling and in the search for eEDM.The Physics Division and The Chemistry Division contribute funds to this award.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

拟议的研究包括含重金属小分子的计算研究，这些小分子在通过精密光谱学寻找新物理学和研究极性分子的激光冷却方面发挥着重要作用，这是原子，分子和光学物理学领域的两个前沿领域。计算技术的拟议工作涉及新算法和计算机程序的开发，以提供增强的能力，用于计算与搜索电子电偶极矩（eEDM）和核磁四极矩（NMQM）有关的分子性质，电子或原子核的固有性质对于理解超越标准模型的新物理学至关重要。与实验小组密切合作提出的分子应用旨在提供与激光冷却前沿研究和寻找新物理学相关的分子见解。这里提出的方法开发工作的重点是相对论耦合簇计算的有效电场和T，P-奇相互作用相关的搜索eEDM和NMQM通过精密光谱的分析方案。新的分析方案是一个数量级更有效的比目前可用的技术，使用数值微分的电子能量。除了提高效率，建议的分析方案也是一个黑箱的性质，易于使用。这旨在为寻找新物理学的候选分子的研究带来变革性的影响。这里提出的分子应用工作集中在精确预测电子和振动性质，包括自旋轨道混合和Franck-Condon因子，对于过渡金属和f元素，包含小分子的激光冷却和eEDM的研究。物理部和化学部为该奖项提供资金。该奖项反映了NSF的法定使命，并已被视为通过使用基金会的知识价值和更广泛的影响审查标准进行评估，

项目成果

Vibronic branching ratios for nearly closed rapid photon cycling of SrOH

SrOH 近闭合快速光子循环的电子振动分支比

• DOI: 10.1103/physreva.106.l020801
• 发表时间: 2022
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: Lasner, Zack;Lunstad, Annika;Zhang, Chaoqun;Cheng, Lan;Doyle, John M.
• 通讯作者: Doyle, John M.

Inner-shell excitation in the YbF molecule and its impact on laser cooling

YbF分子内壳层激发及其对激光冷却的影响

• DOI: 10.1016/j.jms.2022.111625
• 发表时间: 2022
• 期刊: Journal of Molecular Spectroscopy
• 影响因子: 1.4
• 作者: Zhang, Chi;Zhang, Chaoqun;Cheng, Lan;Steimle, Timothy C.;Tarbutt, Michael R.
• 通讯作者: Tarbutt, Michael R.

Relativistic exact two-component coupled-cluster calculations of electronic g-factors for heavy-atom-containing molecules pertinent to search of new physics

与寻找新物理学相关的含重原子分子的电子 g 因子的相对论精确二分量耦合簇计算

• DOI: 10.1080/00268976.2022.2113567
• 发表时间: 2023
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: Cheng, Lan

Blackbody thermalization and vibrational lifetimes of trapped polyatomic molecules

• DOI: 10.1103/physreva.107.062802
• 发表时间: 2023-03
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: N. Vilas;Christian Hallas;L. Anderegg;Paige Robichaud;Chaoqun Zhang;Sam Dawley;Lan Cheng;J. Doyle

Calculations of time-reversal-symmetry-violation sensitivity parameters based on analytic relativistic coupled-cluster gradient theory

• DOI: 10.1103/physreva.104.012814
• 发表时间: 2021-05
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: Chaoqun Zhang;Xuechen Zheng;Lan Cheng